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NCID-ZINC01631830

 MMsINC code: MMs02276642
Type: Neutral
Formula: C12H14OS
SMILES:   S(C(C(O)(C)C)=C=C)c1ccccc1
InChI:   InChI=1/C12H14OS/c1-4-11(12(2,3)13)14-10-8-6-5-7-9-10/h5-9,13H,1H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -3.30689  SlogP: 3.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164871  Sterimol/B1: 2.21515  Sterimol/B2: 3.66919  Sterimol/B3: 3.8509
  Sterimol/B4: 5.58816  Sterimol/L: 12.2629 
 
 Surface and Volume Properties
  Accessible surface: 419.597  Positive charged surface: 254.217  Negative charged surface: 165.38  Volume: 212.625
  Hydrophobic surface: 301.336  Hydrophilic surface: 118.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.